12-[4-(3-anthracen-1-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-2-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-9-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C180H111N3 — CID 158511893

About 12-[4-(3-anthracen-1-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-2-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-9-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[4-(3-anthracen-1-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-2-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-9-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 158511893) has the molecular formula C180H111N3 and a molecular weight of 2315.89 g/mol. Its IUPAC name is 12-[4-(3-anthracen-1-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-2-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-9-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[4-(3-anthracen-1-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-2-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-9-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 158511893
• Molecular Formula: C180H111N3
• Molecular Weight: 2315.89 g/mol
• Exact Mass: 2313.88
• IUPAC Name: 12-[4-(3-anthracen-1-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-2-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-9-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc3)c3ccc(-c4c5ccccc5cc5ccccc45)cc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc3)c3ccc(-c4ccc5cc6ccccc6cc5c4)cc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc3)c3ccc(-c4cccc5cc6ccccc6cc45)cc23)cc1
• InChI: InChI=1S/3C60H37N/c1-2-16-40(17-3-1)57-51-25-13-12-24-50(51)56(52-33-28-44(37-53(52)57)58-48-22-10-6-18-42(48)36-43-19-7-11-23-49(43)58)41-26-31-45(32-27-41)61-54-34-29-38-14-4-8-20-46(38)59(54)60-47-21-9-5-15-39(47)30-35-55(60)61;1-2-15-40(16-3-1)58-51-23-11-10-22-50(51)57(52-32-27-45(37-54(52)58)47-24-12-19-44-35-42-17-4-5-18-43(42)36-53(44)47)41-25-30-46(31-26-41)61-55-33-28-38-13-6-8-20-48(38)59(55)60-49-21-9-7-14-39(49)29-34-56(60)61;1-2-14-40(15-3-1)58-52-21-11-10-20-51(52)57(53-31-26-46(37-54(53)58)44-22-23-45-34-42-16-4-5-17-43(42)35-47(45)36-44)41-24-29-48(30-25-41)61-55-32-27-38-12-6-8-18-49(38)59(55)60-50-19-9-7-13-39(50)28-33-56(60)61/h3*1-37H
• InChIKey: HLDVBZNFWXDUNV-UHFFFAOYSA-N
• XLogP: 50.11
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2315.89
LogP ≤ 5	50.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[4-(3-anthracen-1-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-2-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-9-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[4-(3-anthracen-1-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-2-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-9-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 158511893) is 12-[4-(3-anthracen-1-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-2-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-9-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[4-(3-anthracen-1-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-2-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-9-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[4-(3-anthracen-1-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-2-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-9-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc3)c3ccc(-c4c5ccccc5cc5ccccc45)cc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc3)c3ccc(-c4ccc5cc6ccccc6cc5c4)cc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc3)c3ccc(-c4cccc5cc6ccccc6cc45)cc23)cc1.

What is the InChIKey of 12-[4-(3-anthracen-1-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-2-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-9-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is HLDVBZNFWXDUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C60H37N/c1-2-16-40(17-3-1)57-51-25-13-12-24-50(51)56(52-33-28-44(37-53(52)57)58-48-22-10-6-18-42(48)36-43-19-7-11-23-49(43)58)41-26-31-45(32-27-41)61-54-34-29-38-14-4-8-20-46(38)59(54)60-47-21-9-5-15-39(47)30-35-55(60)61;1-2-15-40(16-3-1)58-51-23-11-10-22-50(51)57(52-32-27-45(37-54(52)58)47-24-12-19-44-35-42-17-4-5-18-43(42)36-53(44)47)41-25-30-46(31-26-41)61-55-33-28-38-13-6-8-20-48(38)59(55)60-49-21-9-7-14-39(49)29-34-56(60)61;1-2-14-40(15-3-1)58-52-21-11-10-20-51(52)57(53-31-26-46(37-54(53)58)44-22-23-45-34-42-16-4-5-17-43(42)35-47(45)36-44)41-24-29-48(30-25-41)61-55-32-27-38-12-6-8-18-49(38)59(55)60-50-19-9-7-13-39(50)28-33-56(60)61/h3*1-37H.

What are the key properties of 12-[4-(3-anthracen-1-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-2-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-9-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[4-(3-anthracen-1-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-2-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-9-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 2315.89 g/mol, XLogP of 50.11, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(3-anthracen-1-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-2-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-9-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 158511893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).